#!/bin/bash

# Submit this script with: sbatch demo.slurm
# Or: qsub demo.slurm

#SBATCH --time=720:00:00   # walltime, 720 hours, namely 30 days. 
#SBATCH --ntasks-per-node=12 # request 12 cpu cores from one node. 
#SBATCH --nodes=3   # number of nodes, 
#SBATCH -J "HaHa"   # job name
#SBATCH --mem=120G  # physical memory, 120 GB, request 120 GB memory from one node. 

#SBATCH --exclude=node[1-2] # do not use node1, and node2. 

# The current demo ask for 3 nodes; on each node, ask for 12 cpu cores and 120 GB. 
# Therefore, the current job will request 3x12=36 CPU core, distributed among 3 nodes, and a total of 360 GB memory. 

# LOAD MODULES, INSERT CODE, AND RUN YOUR PROGRAMS HERE
# for example, 
# Parallel calculation run with MPI
mpirun -np $SLURM_NTASKS  ${vasp_path}/vasp6_std 
